Van der Waals interlayer potential of graphitic structures: From Lennard–Jones to Kolmogorov

Van der Waals interlayer potential of graphitic structures: From Lennard–Jones to Kolmogorov–Crespy and Lebedeva models

Kozioł Zbigniew^{1, †}, Gawlik Grzegorz², Jagielski Jacek^{1, 2}

Scaling of potential energy depth as a function of 1 / N 2 , the number of atoms in a symmetric “molecule” for type I and II molecules, computed for the LJ potential with parameters ϵ=2.80 meV and σ=3.38 Å. Asymptotic splitting for N → ∞ between type I and type II energy minima, ( Φ II − Φ I ) / Φ II , is 0.034. Potential of type I is related to potential in AA stacking, while potential in AB stacking is an average of potentials of type I and type II.